6-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 689284
• Molecular Formular: C16H10F4N2O
• Molecular Mass: 322.2570128
• Monoisotopic Mass: 322.07292583
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(Cn2ccc3c(c2=O)cccn3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H10F4N2O/c17-12-7-10(6-11(8-12)16(18,19)20)9-22-5-3-14-13(15(22)23)2-1-4-21-14/h1-8H,9H2
• InChIKey: HJDLVJMPWKMKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,6-naphthyridin-5-one
• Synonyms: 6-[3-fluoro-5-(trifluoromethyl)benzyl]-1,6-naphthyridin-5(6H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3059394
• LogD (pH = 7.4): 3.3088803
• Log P: 3.308918
• Molar Refractivity: 76.5312 cm^3
• Polarizability: 27.361628 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.73
• LOG S: -3.88
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3